(3R)-3-[(4-isocyanato-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione

C18H22N4O3 — CID 86642103

IUPAC(3R)-3-[(4-isocyanato-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione
SMILESCC1(N=C=O)CCN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CC1
InChIInChI=1S/C18H22N4O3/c1-18(19-12-23)6-8-20(9-7-18)10-14-11-21-15(24)4-2-13-3-5-16(25)22(14)17(13)21/h3,5,14H,2,4,6-11H2,1H3/t14-/m1/s1
InChIKeyJXIVBCDGHHONKL-CQSZACIVSA-N
MW342.40 g/mol
LogP0.87
Rot. Bonds3

About (3R)-3-[(4-isocyanato-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione

(3R)-3-[(4-isocyanato-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione (PubChem CID 86642103) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3R)-3-[(4-isocyanato-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione.

Molecular Properties

Compound Name(3R)-3-[(4-isocyanato-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione
PubChem CID86642103
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(3R)-3-[(4-isocyanato-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione
SMILESCC1(N=C=O)CCN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CC1
InChIInChI=1S/C18H22N4O3/c1-18(19-12-23)6-8-20(9-7-18)10-14-11-21-15(24)4-2-13-3-5-16(25)22(14)17(13)21/h3,5,14H,2,4,6-11H2,1H3/t14-/m1/s1
InChIKeyJXIVBCDGHHONKL-CQSZACIVSA-N
XLogP0.87
TPSA74.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(1-{[(2R)-4,9-Dioxo-1,2,8,9-tetrahydro-4H,7H-imidazo[1,2,3-ij]-1,8-naphthyridin-2-yl]methyl}-4-methyl-4-piperidinyl)-2,2,2-trifluoroacetamide
CID 86642104
(2R)-2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 58200889
2-[(4-Propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 58200893
(1R)-1-[(4-amino-1-piperidinyl)methyl]-6-methyl-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 58506925
tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid
CID 66658305
tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid
CID 66658372
tert-butyl-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid
CID 66988816
tert-butyl-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid
CID 66989086
N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate
CID 67363785
(1R)-1-[(4-Amino-4-methyl-1-piperidinyl)methyl]-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 68595973
(1R)-1-[(4-Amino-4-methyl-1-piperidinyl)methyl]-1,2,5,6-tetrahydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 68596222
[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid
CID 68600840

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-isocyanato-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione?
The IUPAC name of (3R)-3-[(4-isocyanato-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione (CID 86642103) is (3R)-3-[(4-isocyanato-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione.
What is the SMILES notation for (3R)-3-[(4-isocyanato-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione?
The canonical SMILES for (3R)-3-[(4-isocyanato-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione is CC1(N=C=O)CCN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CC1.
What is the InChIKey of (3R)-3-[(4-isocyanato-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione?
The InChIKey is JXIVBCDGHHONKL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-18(19-12-23)6-8-20(9-7-18)10-14-11-21-15(24)4-2-13-3-5-16(25)22(14)17(13)21/h3,5,14H,2,4,6-11H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-3-[(4-isocyanato-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione?
(3R)-3-[(4-isocyanato-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione has a molecular weight of 342.40 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-isocyanato-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione is sourced from PubChem (CID 86642103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).